(2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid

C16H27F2N3O6 — CID 118236154

IUPAC(2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](COC(F)F)C(=O)O
InChIInChI=1S/C16H27F2N3O6/c1-10(2)7-11(19-13(22)8-21-3-5-26-6-4-21)14(23)20-12(15(24)25)9-27-16(17)18/h10-12,16H,3-9H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t11-,12-/m0/s1
InChIKeyPNQKJYLZJHWWQV-RYUDHWBXSA-N
MW395.40 g/mol
LogP-0.34
Rot. Bonds11

About (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid

(2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid (PubChem CID 118236154) has the molecular formula C16H27F2N3O6 and a molecular weight of 395.40 g/mol. Its IUPAC name is (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid
PubChem CID118236154
Molecular FormulaC16H27F2N3O6
Molecular Weight395.40 g/mol
Exact Mass395.19
IUPAC Name(2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](COC(F)F)C(=O)O
InChIInChI=1S/C16H27F2N3O6/c1-10(2)7-11(19-13(22)8-21-3-5-26-6-4-21)14(23)20-12(15(24)25)9-27-16(17)18/h10-12,16H,3-9H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t11-,12-/m0/s1
InChIKeyPNQKJYLZJHWWQV-RYUDHWBXSA-N
XLogP-0.34
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid (CID 118236154) is (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](COC(F)F)C(=O)O.
What is the InChIKey of (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid?
The InChIKey is PNQKJYLZJHWWQV-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H27F2N3O6/c1-10(2)7-11(19-13(22)8-21-3-5-26-6-4-21)14(23)20-12(15(24)25)9-27-16(17)18/h10-12,16H,3-9H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t11-,12-/m0/s1.
What are the key properties of (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid?
(2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid has a molecular weight of 395.40 g/mol, XLogP of -0.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 118236154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).